General Information of the Compound
| Compound ID |
CP0970587
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| Compound Name |
(2S)-2-[[(5S,8S,11S)-11-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(5R,8S,14S,17S,20S,23S,26R)-26-[(2-aminoacetyl)amino]-17-(3-amino-3-oxopropyl)-20-(3-carbamimidamidopropyl)-23-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-7,13,16,19,22,25-hexaoxo-3,28-dithia-6,12,15,18,21,24,34-heptazatricyclo[28.3.1.08,12]tetratriaconta-1(33),30(34),31-triene-5-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-8-[(1R)-1-hydroxyethyl]-7,10-dioxo-3,13-dithia-6,9,19-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-5-carbonyl]amino]-3-methylbutanoic acid
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| Structure |
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| Formula |
C90H129N25O26S4
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| Molecular Weight |
2105.439
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H]1CSCc2cccc(n2)CSC[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSCc3cccc(n3)CSC[C@H](NC(=O)CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N3CCC[C@H]3C(=O)N2)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
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| InChI |
InChI=1S/C90H129N25O26S4/c1-43(2)70(88(139)115-27-12-21-64(115)83(134)97-32-68(122)100-58(33-116)77(128)107-62-41-144-37-50-16-10-17-51(99-50)38-145-42-63(81(132)111-71(44(3)4)89(140)141)109-86(137)73(46(6)119)113-82(62)133)110-78(129)59(34-117)106-76(127)56(29-69(123)124)104-79(130)61-40-143-36-49-15-9-14-48(98-49)35-142-39-60(101-67(121)30-91)80(131)112-72(45(5)118)85(136)103-54(20-11-25-95-90(93)94)74(125)102-55(23-24-66(92)120)75(126)105-57(28-47-31-96-53-19-8-7-18-52(47)53)87(138)114-26-13-22-65(114)84(135)108-61/h7-10,14-19,31,43-46,54-65,70-73,96,116-119H,11-13,20-30,32-42,91H2,1-6H3,(H2,92,120)(H,97,134)(H,100,122)(H,101,121)(H,102,125)(H,103,136)(H,104,130)(H,105,126)(H,106,127)(H,107,128)(H,108,135)(H,109,137)(H,110,129)(H,111,132)(H,112,131)(H,113,133)(H,123,124)(H,140,141)(H4,93,94,95)/t45-,46-,54+,55+,56+,57+,58+,59+,60+,61+,62-,63-,64+,65+,70+,71+,72+,73+/m1/s1
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| InChIKey |
OUXDEDJWALIREE-XSMODHBWSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound